DockingScore
float64 6
12.2
| smiles
stringlengths 23
93
| scaffold_smiles
stringlengths 7
93
| selfies
stringlengths 81
361
| scaffold_selfies
stringlengths 31
343
| sa
float64 1.31
7.01
| norm_sa
float64 0
1
| sol
float64 -2.95
5.28
| norm_sol
float64 0
0.91
| qed
float64 0.17
0.94
| dock
float64 6
12.2
| norm_dock
float64 0
0.78
| split_min
sequencelengths 2
2
| split_std
sequencelengths 2
2
| overlap_p1
stringlengths 0
80
| overlap_p2
stringlengths 0
76
| seperate_p1
stringlengths 0
47
| seperate_p2
stringlengths 0
55
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8.299995 | CCSc1nnc(S[C@H](C)C(=O)Nc2ccccc2)s1 | O=C(CSc1nncs1)Nc1ccccc1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.498144 | 0.714816 | 3.7694 | 0.721544 | 0.819408 | 8.299995 | 0.287499 | [
6,
12
] | [
6,
11
] | C[C@@H](S)C(=O)Nc1ccccc1 | CCSc1nnc(S[C@H](C)C=O)s1 | CCSc1nncs1 | Nc1ccccc1 |
7.569035 | CCn1nc(C)c(-c2cc(C(=O)[O-])n3nc4nc(C)cc(C)c4c3n2)c1C | c1cnc2nn3ccc(-c4cn[nH]c4)nc3c2c1 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring2][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][N][=Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C] | [C][C][=N][C][=N][N][C][=C][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Ring1][O][=C][Ring1][=C][C][=Ring2][Ring1][C] | 3.175576 | 0.521264 | 1.75808 | 0.475201 | 0.549613 | 7.569035 | 0.196129 | [
-1,
-1
] | [
6,
9
] | Cc1cc(C)c2c(n1)nn1c(C(=O)[O-])ccnc21 | CCn1nc(C)c(-c2ccn3nc4nc(C)cc(C)c4c3n2)c1C | CCn1nc(C)cc1C | O=C[O-] |
11.639685 | CC(C)(C[NH2+]Cc1ccc2nc(O)[nH]c2c1)N1CCOCC1 | c1nc2ccc(C[NH2+]CCN3CCOCC3)cc2[nH]1 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][NH2+1][C][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | [C][=N][C][=C][C][=C][Branch1][=N][C][NH2+1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][NH1][Ring2][Ring1][Ring1] | 3.637005 | 0.389427 | 0.4427 | 0.314095 | 0.749055 | 11.639685 | 0.704961 | [
5,
15
] | [
2,
5
] | C[NH2+]Cc1ccc2nc(O)[nH]c2c1 | C[NH2+]CC(C)(C)N1CCOCC1 | CC(C)N1CCOCC1 | Oc1nc2ccccc2[nH]1 |
10.958153 | C=CCn1ncc(C[N@H+]2C[C@H](c3ccccc3)O[C@@H](C3CC3)C2)c1C | c1ccc([C@H]2C[N@H+](Cc3cn[nH]c3)C[C@H](C3CC3)O2)cc1 | [C][=C][C][N][N][=C][C][Branch2][Ring1][O][C][N@H1+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C] | [C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][N@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 4.533642 | 0.133245 | 2.31252 | 0.543108 | 0.819825 | 10.958153 | 0.619769 | [
6,
10
] | [
7,
10
] | c1ccc([C@H]2C[NH2+]C[C@H](C3CC3)O2)cc1 | C=CCn1ncc(C[N@H+]2CCO[C@@H](C3CC3)C2)c1C | C=CCn1ncc(C)c1C | c1ccccc1 |
7.395858 | COC(=O)CCNC(=O)N1CCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)CC1 | c1ccc(-n2cc3cnnc(N4CCNCC4)c3n2)cc1 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=N][C][C][Ring2][Ring1][Branch2] | [C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=N][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][Ring1][N][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | 2.599462 | 0.685868 | 2.48044 | 0.563674 | 0.569614 | 7.395858 | 0.174482 | [
6,
21
] | [
12,
21
] | Cc1nncc2nn(-c3ccc(Cl)cc3)c(C)c12 | COC(=O)CCNC(=O)N1CCN(c2nnc(C)c3c(C)[nH]nc23)CC1 | COC(=O)CCNC(=O)N1CCNCC1 | Clc1ccccc1 |
8.546029 | Cc1ccc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCC3)cn1 | O=C(COC(=O)c1cccnc1)c1ccc2c(c1)CCC2 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | 2.547491 | 0.700717 | 3.30692 | 0.6649 | 0.64206 | 8.546029 | 0.318254 | [
4,
11
] | [
6,
11
] | C[C@@H](O)C(=O)c1ccc2c(c1)CCC2 | Cc1ccc(C(=O)O[C@H](C)C=O)cn1 | Cc1ccc(C=O)cn1 | c1ccc2c(c1)CCC2 |
10.506606 | CCCCNC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2 | O=C(Cc1ccccc1)Nc1cc2c(s1)CCCC2 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | 2.035167 | 0.847095 | 4.338 | 0.791186 | 0.712511 | 10.506606 | 0.563326 | [
6,
12
] | [
6,
9
] | O=C(Cc1ccccc1)Nc1cc2c(s1)CCCC2 | CCCCNC(=O)c1c(N)sc2c1CCCC2 | CCCCNC=O | O=CCc1ccccc1 |
10.355636 | O=C(N1C[C@@H](Cc2ccncc2)[C@H](O)C1)C1(c2ccccc2F)CC1 | O=C(N1CC[C@H](Cc2ccncc2)C1)C1(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][Ring1][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#Branch2] | [O][=C][Branch2][Ring1][Ring1][N][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | 3.249544 | 0.50013 | 2.3143 | 0.543326 | 0.929259 | 10.355636 | 0.544455 | [
4,
14
] | [
4,
14
] | O=C(N1CC[C@H](O)C1)C1(c2ccccc2F)CC1 | O=CN1C[C@@H](Cc2ccncc2)[C@H](O)C1 | Cc1ccncc1 | Fc1ccccc1C1CC1 |
6.064482 | NC[C@H](N1CCCCCC1)C(F)(F)F | C1CCCNCC1 | [N][C][C@H1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | [C][C][C][C][N][C][C][Ring1][#Branch1] | 2.917116 | 0.59511 | 1.752 | 0.474456 | 0.75201 | 6.064482 | 0.00806 | [
-1,
-1
] | [
2,
9
] | ||||
10.352358 | C[N@@H+](CCCc1cn[nH]c1)C[C@H]1COc2ccccc2O1 | c1ccc2c(c1)OC[C@H](C[NH2+]CCCc1cn[nH]c1)O2 | [C][N@@H1+1][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C@H1][Branch1][=N][C][NH2+1][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][O][Ring1][P] | 4.194691 | 0.230088 | 0.697 | 0.345241 | 0.822439 | 10.352358 | 0.544045 | [
-1,
-1
] | [
3,
10
] | CC[N@H+](C)C[C@H]1COc2ccccc2O1 | C[NH+](C)CCCc1cn[nH]c1 | Cc1cn[nH]c1 | c1ccc2c(c1)OCCO2 |
8.52761 | C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(Cl)ccc21 | O=C1Nc2ccccc2[C@]12CC=Nc1c2cnn1-c1ccccc1 | [C][=C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][=Branch2][C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][O] | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.995496 | 0.287001 | 4.64452 | 0.828728 | 0.629429 | 8.52761 | 0.315951 | [
-1,
-1
] | [
2,
15
] | ||||
8.317497 | COc1ccccc1CCN1Cc2cc(NC(=O)c3ccc(F)cc3)ccc2O[C@@H](C)C1=O | O=C(Nc1ccc2c(c1)CN(CCc1ccccc1)C(=O)CO2)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C@@H1][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | [O][=C][Branch2][Ring2][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.688315 | 0.660481 | 4.4388 | 0.803531 | 0.605555 | 8.317497 | 0.289687 | [
7,
17
] | [
9,
14
] | C[C@@H]1Oc2ccc(NC(=O)c3ccc(F)cc3)cc2CNC1=O | COc1ccccc1CCN1Cc2ccccc2O[C@@H](C)C1=O | CCc1ccccc1OC | NC(=O)c1ccc(F)cc1 |
9.935162 | COc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NCCCc2ccccc2)cc1 | O=C(NCCCc1ccccc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | [O][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.932883 | 0.876319 | 3.3127 | 0.665608 | 0.347782 | 9.935162 | 0.491895 | [
5,
22
] | [
7,
18
] | O=Cc1ccccc1NC(=O)C(=O)NCCCc1ccccc1 | COc1ccc(CNC(=O)c2ccccc2NC=O)cc1 | COc1ccc(CN)cc1 | O=CNCCCc1ccccc1 |
11.460099 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1C | O=C(Cc1ccccc1)N(CCc1ccccc1)Cc1ccccc1 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.574991 | 0.69286 | 4.57702 | 0.82046 | 0.563878 | 11.460099 | 0.682512 | [
11,
12
] | [
11,
12
] | Cc1ccccc1CC(=O)NCc1ccc(Cl)cc1 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1C | CNC(=O)CCc1ccccc1 | Cc1ccc(Cl)cc1 |
6.529579 | NS(=O)(=O)/C=C\c1ccc([N+](=O)[O-])cc1 | c1ccccc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.279703 | 0.777228 | 0.854 | 0.36447 | 0.611351 | 6.529579 | 0.066197 | [
-1,
-1
] | [
3,
9
] | C=Cc1ccc([N+](=O)[O-])cc1 | NS(=O)(=O)/C=C\c1ccccc1 | N[SH](=O)=O | O=[NH+][O-] |
6.882201 | COc1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1OC | O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1][O][C] | [O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.897046 | 0.886558 | 1.94912 | 0.498599 | 0.742233 | 6.882201 | 0.110275 | [
5,
15
] | [
7,
15
] | ||||
8.146399 | CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](c3nnc(C(F)(F)F)o3)C2)cc1 | O=C(Cc1ccccc1)N1CCC[C@H](c2nnco2)C1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][Ring1][O] | 3.074577 | 0.550121 | 3.2192 | 0.654157 | 0.701674 | 8.146399 | 0.2683 | [
5,
17
] | [
5,
17
] | O=C(Cc1ccccc1)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 | CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCCCC2)cc1 | CC(C)[SH](=O)=O | FC(F)(F)c1nnco1 |
10.262209 | Cc1ccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)OCCO3)cc1 | O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1C(=O)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.473543 | 0.721845 | 3.40122 | 0.67645 | 0.854002 | 10.262209 | 0.532776 | [
7,
15
] | [
7,
14
] | O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1 | Cc1ccc(NC(=O)N2CCC[C@H]2C=O)cc1 | Cc1ccc(NC=O)cc1 | Nc1ccc2c(c1)OCCO2 |
8.209247 | COc1cccc(C2(NC(=O)c3c(C)noc3C)CCCC2)c1 | O=C(NC1(c2ccccc2)CCCC1)c1cnoc1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][C][=N][O][C][=Ring1][Branch1] | 2.406794 | 0.740916 | 3.49934 | 0.688468 | 0.93783 | 8.209247 | 0.276156 | [
6,
10
] | [
6,
10
] | Cc1noc(C)c1C(=O)NC1CCCC1 | COc1cccc(C2(NC=O)CCCC2)c1 | COc1ccccc1 | Cc1cc(C)on1 |
6.66299 | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O | O=C(CNc1ccccc1)NCc1ccccc1 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.167464 | 0.523582 | 3.10162 | 0.639756 | 0.5233 | 6.66299 | 0.082874 | [
6,
20
] | [
8,
19
] | COc1ccc(C)cc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O | CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(C)=O | CCC(=O)N[C@H](C)CC | COc1ccc(C)cc1NS(C)(=O)=O |
6.573924 | Cc1cc(S(=O)(=O)[N-]c2nc(N)n(C)n2)c([S-])cc1Cl | O=S(=O)([N-]c1nc[nH]n1)c1ccccc1 | [C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][N][=C][Branch1][C][N][N][Branch1][C][C][N][=Ring1][#Branch1][=C][Branch1][C][S-1][C][=C][Ring2][Ring1][C][Cl] | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N-1][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.335046 | 0.189987 | 1.65902 | 0.463068 | 0.85737 | 6.573924 | 0.071741 | [
-1,
-1
] | [
3,
7
] | Cn1nc([N-][SH](=O)=O)nc1N | Cc1cc(S([NH-])(=O)=O)c([S-])cc1Cl | Cc1ccc([S-])cc1Cl | Cn1ncnc1N |
10.201477 | CC[C@@H](Oc1ccccc1F)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 | O=C(COc1ccccc1)N[C@@H]1CCOc2ccccc21 | [C][C][C@@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][=N] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 3.128106 | 0.534827 | 4.71012 | 0.836762 | 0.82795 | 10.201477 | 0.525185 | [
3,
13
] | [
3,
13
] | CC[C@@H](O)C(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 | CC[C@@H](Oc1ccccc1F)C(N)=O | Fc1ccccc1 | Cc1ccc2c(c1)CCC(C)(C)O2 |
8.883238 | CNC(=O)[C@@H]1COC2(CN(C(=O)C3CCSCC3)C2)C[N@H+]1CC1CC1 | O=C(C1CCSCC1)N1CC2(C1)C[N@@H+](CC1CC1)CCO2 | [C][N][C][=Branch1][C][=O][C@@H1][C][O][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][S][C][C][Ring1][=Branch1][C][Ring1][N][C][N@H1+1][Ring1][P][C][C][C][C][Ring1][Ring1] | [O][=C][Branch1][=Branch2][C][C][C][S][C][C][Ring1][=Branch1][N][C][C][Branch1][Ring2][C][Ring1][Ring2][C][N@@H1+1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][O][Ring1][O] | 5.153828 | 0 | -0.8497 | 0.155804 | 0.678688 | 8.883238 | 0.360405 | [
-1,
-1
] | [
3,
9
] | ||||
7.809828 | Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1 | O=C(CSc1nccc(-c2ccccc2)n1)Nc1ccccc1-n1cncn1 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1][=N][Ring2][Ring1][=N] | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | 2.326339 | 0.763903 | 4.41692 | 0.800852 | 0.355504 | 7.809828 | 0.226228 | [
3,
16
] | [
11,
23
] | O=C(CS)Nc1cc(Cl)ccc1-n1cncn1 | Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc(Cl)c2)n1 | Cc1cc(-c2ccccc2)ncn1 | c1nc[nH]n1 |
10.250585 | COc1cc(/C=C2/NC(=S)N(C)C2=O)cc(Cl)c1OCc1cccc(F)c1 | O=C1NC(=S)N/C1=C/c1ccc(OCc2ccccc2)cc1 | [C][O][C][=C][C][Branch1][S][/C][=C][/N][C][=Branch1][C][=S][N][Branch1][C][C][C][Ring1][#Branch1][=O][=C][C][Branch1][C][Cl][=C][Ring1][S][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [O][=C][N][C][=Branch1][C][=S][N][/C][Ring1][=Branch1][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | 2.445027 | 0.729992 | 3.7541 | 0.71967 | 0.605003 | 10.250585 | 0.531323 | [
4,
17
] | [
5,
17
] | COc1cc(C)cc(Cl)c1OCc1cccc(F)c1 | COc1cc(Cl)cc(/C=C2/NC(=S)N(C)C2=O)c1 | CN1C(=O)CNC1=S | OCc1cccc(F)c1 |
9.355012 | C[C@H]1NC(=O)[C@@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O | O=C1NCC(=O)N2CCN(C(=O)Nc3ccccc3)C[C@@H]12 | [C][C@H1][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][N][Ring1][S][C][Ring2][Ring1][Branch1][=O] | [O][=C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][Ring2][Ring1][#C] | 3.015484 | 0.567004 | 0.3887 | 0.307481 | 0.785194 | 9.355012 | 0.419377 | [
-1,
-1
] | [
7,
10
] | ||||
7.687085 | O=C(NCCSc1nc[nH]n1)N1CCC(c2nc3ccccc3o2)CC1 | O=C(NCCSc1nc[nH]n1)N1CCC(c2nc3ccccc3o2)CC1 | [O][=C][Branch1][N][N][C][C][S][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | [O][=C][Branch1][N][N][C][C][S][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C] | 2.924019 | 0.593137 | 2.6272 | 0.581649 | 0.527468 | 7.687085 | 0.210886 | [
2,
14
] | [
2,
14
] | NC(=O)N1CCC(c2nc3ccccc3o2)CC1 | O=C(NCCSc1nc[nH]n1)N1CCCCC1 | CCSc1nc[nH]n1 | c1ccc2ocnc2c1 |
8.10445 | COc1ccc(SCC(=O)NCCOc2ccc(Cl)cc2)cc1 | O=C(CSc1ccccc1)NCCOc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.742372 | 0.930751 | 3.6359 | 0.705193 | 0.582414 | 8.10445 | 0.263056 | [
5,
13
] | [
5,
13
] | ||||
10.634653 | O=[N+]([O-])c1ccccc1-c1cc(-c2ccccc2O)n[nH]1 | c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][NH1][Ring1][N] | [C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][=C][Ring1][P] | 2.247025 | 0.786564 | 3.3575 | 0.671095 | 0.56841 | 10.634653 | 0.579332 | [
-1,
-1
] | [
8,
11
] | Oc1ccccc1-c1cc[nH]n1 | O=[N+]([O-])c1ccccc1-c1ccn[nH]1 | O=[N+]([O-])c1ccccc1 | Oc1ccccc1 |
7.120993 | CC(C)(C)c1csc(-c2c(F)cccc2F)n1 | c1ccc(-c2nccs2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][=N] | [C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O] | 2.279927 | 0.777164 | 4.3858 | 0.79704 | 0.734333 | 7.120993 | 0.140124 | [
-1,
-1
] | [
3,
7
] | Fc1cccc(F)c1-c1nccs1 | CC(C)(C)c1cscn1 | CC(C)C | Fc1cccc(F)c1 |
11.001097 | C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)C[N@@H+](Cc2cccnc2)CCO1 | c1cncc(C[N@H+]2CCOC(Cc3ccc(-c4cccs4)cc3)C2)c1 | [C][=C][C][N][C][=Branch1][C][=O][C@@][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=Branch2] | [C][=C][N][=C][C][Branch2][Ring1][S][C][N@H1+1][C][C][O][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | 4.23708 | 0.217977 | 2.5089 | 0.56716 | 0.535919 | 11.001097 | 0.625137 | [
5,
21
] | [
5,
6
] | c1cncc(C[N@H+]2CCO[C@@H](Cc3ccc(-c4cccs4)cc3)C2)c1 | C=CCNC(=O)[C@H]1C[N@@H+](Cc2cccnc2)CCO1 | C=CCNC=O | Cc1ccc(-c2cccs2)cc1 |
10.118786 | COCCn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 | O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1c1ccccc1 | [C][O][C][C][N][C][Branch2][Ring1][=Branch1][C@@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | [O][=C][C][C@@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.632425 | 0.67645 | 3.3423 | 0.669234 | 0.706749 | 10.118786 | 0.514848 | [
5,
10
] | [
5,
10
] | O=C1CCCN1c1ccccc1F | COCCn1c([C@H]2CNC(=O)C2)nc2ccccc21 | COCCn1cnc2ccccc21 | Fc1ccccc1 |
7.306461 | O=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 | O=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1 | [O][=C][C][C@@H1][Branch2][Ring1][#Branch2][NH1+1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][C][C@@H1][Branch2][Ring1][#Branch2][NH1+1][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.646227 | 0.386792 | -0.1839 | 0.23735 | 0.386949 | 7.306461 | 0.163308 | [
3,
21
] | [
7,
21
] | O=C1C[C@@H]([NH+]2CCNCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1 | O=C1C[C@@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1 | O=[SH](=O)c1ccccc1 | O=[N+]([O-])c1ccccc1 |
9.531715 | OC1(c2ccccc2)CC[NH+](CC[C@@H]2COCCO2)CC1 | c1ccc(C2CC[NH+](CC[C@@H]3COCCO3)CC2)cc1 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Branch1][O][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | [C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][NH1+1][Branch1][O][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | 4.132715 | 0.247796 | 0.3584 | 0.30377 | 0.841941 | 9.531715 | 0.441464 | [
1,
10
] | [
1,
10
] | OC1CC[NH+](CC[C@@H]2COCCO2)CC1 | OC1(c2ccccc2)CC[NH2+]CC1 | c1ccccc1 | CC[C@@H]1COCCO1 |
7.703452 | CCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1 | O=C(CNc1ccccc1)NCCOc1ccccc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.057889 | 0.840603 | 2.2188 | 0.531629 | 0.611778 | 7.703452 | 0.212932 | [
5,
13
] | [
9,
21
] | COc1ccccc1N(CC=O)S(C)(=O)=O | CCc1ccc(OCCNC(=O)CNc2ccccc2OC)cc1 | CCc1ccc(OCCN)cc1 | C[SH](=O)=O |
7.886984 | Cc1ccc(OC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)c1 | O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Oc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][S][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][O][C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.349317 | 0.757338 | 3.77984 | 0.722823 | 0.373304 | 7.886984 | 0.235873 | [
5,
13
] | [
4,
13
] | O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 | Cc1ccc(OC(=O)CSc2nnco2)c(C)c1 | Cc1cccc(C)c1 | c1ccc2c(c1)OCO2 |
8.204278 | Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(N2CCCCC2)n1C1CC1 | O=C(CSc1nnc(N2CCCCC2)n1C1CC1)Nc1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.640616 | 0.67411 | 4.03102 | 0.753587 | 0.76079 | 8.204278 | 0.275535 | [
6,
16
] | [
9,
16
] | CCSc1nnc(N2CCCCC2)n1C1CC1 | Cc1ccccc1NC(=O)[C@H](C)Sc1nncn1C1CC1 | Cc1ccccc1NC=O | C1CCNCC1 |
10.633994 | Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCCC[C@@H]2C)cc1 | O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N1CCCCC1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Ring1][O][S][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#C] | [O][=C][Branch2][Ring2][Ring1][C][S][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | 3.064322 | 0.553051 | 4.71102 | 0.836872 | 0.528746 | 10.633994 | 0.579249 | [
4,
10
] | [
7,
18
] | C[C@H]1CCCCN1C(=O)CSc1cnc(-c2ccccc2)[nH]1 | Cc1ccc(S(=O)(=O)c2c[nH]c(-c3ccccc3)n2)cc1 | Cc1ccc([SH](=O)=O)cc1 | C[C@H]1CCCCN1C(=O)CS |
9.16723 | O=C(COc1ccccc1[N+](=O)[O-])NCc1ccc(C(=O)[O-])cc1 | O=C(COc1ccccc1)NCc1ccccc1 | [O][=C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.225108 | 0.792826 | 0.6535 | 0.339913 | 0.58783 | 9.16723 | 0.395904 | [
3,
14
] | [
9,
14
] | O=C(COc1ccccc1)NCc1ccc(C(=O)[O-])cc1 | CNC(=O)COc1ccccc1[N+](=O)[O-] | O=[NH+][O-] | O=C([O-])c1ccccc1 |
10.418566 | CC(=O)N[C@@H]1C(=O)N2C(=C(C(=O)c3ccccc3)[C@H]1c1ccccc1)Sc1ccccc12 | O=C(C1=C2Sc3ccccc3N2C(=O)C[C@@H]1c1ccccc1)c1ccccc1 | [C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][C][=Branch2][Ring1][O][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][#C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C@@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.32675 | 0.478071 | 4.5219 | 0.813709 | 0.605963 | 10.418566 | 0.552321 | [
9,
18
] | [
9,
18
] | ||||
7.955766 | COc1cccc(-c2nnc(-c3ccco3)o2)c1 | c1ccc(-c2nnc(-c3ccco3)o2)cc1 | [C][O][C][=C][C][=C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring1][S] | [C][=C][C][=C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring1][S] | 1.994863 | 0.85861 | 3.0052 | 0.627946 | 0.706049 | 7.955766 | 0.244471 | [
-1,
-1
] | [
6,
10
] | c1coc(-c2nnco2)c1 | COc1cccc(-c2nnco2)c1 | COc1ccccc1 | c1ccoc1 |
7.468427 | COc1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1OCc1cn2ccccc2[nH+]1 | O=C(CSCC(=O)Nc1cccc(OCc2cn3ccccc3[nH+]2)c1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2] | [O][=C][Branch2][Ring2][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][Ring1][=Branch2][=C][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.034961 | 0.56144 | 3.95982 | 0.744867 | 0.350193 | 7.468427 | 0.183553 | [
9,
23
] | [
9,
23
] | COc1ccc(NC(C)=O)cc1OCc1cn2ccccc2[nH+]1 | COc1ccc(NC(=O)CSCC(=O)Nc2cccc(C)c2)cc1 | Cc1cccc(NC(=O)CS)c1 | OCc1cn2ccccc2[nH+]1 |
9.558124 | O=C(NC[C@@H](OCCO)c1ccsc1)c1cc2ccccc2o1 | O=C(NCCc1ccsc1)c1cc2ccccc2o1 | [O][=C][Branch1][P][N][C][C@@H1][Branch1][Branch1][O][C][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | [O][=C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | 2.926311 | 0.592483 | 2.9743 | 0.624162 | 0.698064 | 9.558124 | 0.444765 | [
-1,
-1
] | [
8,
13
] | O=C(NCCOCCO)c1cc2ccccc2o1 | O=CNC[C@@H](OCCO)c1ccsc1 | c1ccsc1 | c1ccc2occc2c1 |
8.921045 | O=C(/C=C/c1cccc(Br)c1)Nc1ccc(Br)cc1 | O=C(/C=C/c1ccccc1)Nc1ccccc1 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.812269 | 0.91078 | 4.8635 | 0.855548 | 0.756302 | 8.921045 | 0.365131 | [
-1,
-1
] | [
3,
11
] | ||||
8.397147 | Cc1ccc(NC(=O)CC(=O)NCCc2csc(C(C)C)n2)cc1 | O=C(CC(=O)Nc1ccccc1)NCCc1cscn1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][S][C][=N][Ring1][Branch1] | 2.157886 | 0.812032 | 3.26242 | 0.65945 | 0.756745 | 8.397147 | 0.299643 | [
5,
13
] | [
5,
13
] | CC(C)c1nc(CCNC(=O)CC=O)cs1 | CCNC(=O)CC(=O)Nc1ccc(C)cc1 | Cc1ccc(N)cc1 | CC(C)c1nccs1 |
7.568033 | C[C@@H](c1nnnn1C1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1 | O=S(=O)(Cc1nnnn1C1CC1)c1ccccc1 | [C][C@@H1][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.067761 | 0.552068 | 2.3354 | 0.54591 | 0.803962 | 7.568033 | 0.196004 | [
-1,
-1
] | [
1,
12
] | CCS(=O)(=O)c1ccc(F)c(Cl)c1 | C[C@@H](c1nnnn1C1CC1)[SH](=O)=O | c1nnnn1C1CC1 | Fc1ccccc1Cl |
10.264768 | O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)c(Br)c1 | C(=N/c1nc[nH]n1)\c1ccc(-c2ccccc2)o1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][/C][=N][/C][N][=C][NH1][N][=Ring1][Branch1][O][Ring1][N][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] | [C][=Branch1][=Branch2][=N][/C][N][=C][NH1][N][=Ring1][Branch1][\C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | 3.179677 | 0.520092 | 3.486 | 0.686834 | 0.433966 | 10.264768 | 0.533096 | [
6,
11
] | [
2,
10
] | Brc1ccccc1-c1ccc(/C=N/c2nc[nH]n2)o1 | O=[N+]([O-])c1ccc(-c2ccco2)c(Br)c1 | O=[NH+][O-] | C=Nc1nc[nH]n1 |
7.126938 | COc1ccc(N2C(=O)/C(=C\c3ccc(N4CCCC4)cc3)C(=O)NC2=S)cc1 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring1][=C][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Ring2][Ring1][Ring2][=S][C][=C][Ring2][Ring1][O] | [O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] | 2.222364 | 0.79361 | 3.1267 | 0.642827 | 0.479393 | 7.126938 | 0.140867 | [
5,
10
] | [
5,
9
] | O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCC2)cc1 | COc1ccc(N2C(=O)CC(=O)NC2=S)cc1 | COc1ccccc1 | Cc1ccc(N2CCCC2)cc1 |
9.494247 | C[NH2+]Cc1ccc(C[NH+]2CCCC2)cc1 | c1ccc(C[NH+]2CCCC2)cc1 | [C][NH2+1][C][C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] | [C][=C][C][=C][Branch1][=Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] | 4.779979 | 0.062863 | -0.4415 | 0.205799 | 0.66633 | 9.494247 | 0.436781 | [
-1,
-1
] | [
2,
7
] | ||||
8.45334 | COc1ccc(C)cc1NS(=O)(=O)Cc1cccc(C)c1 | O=S(=O)(Cc1ccccc1)Nc1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.861414 | 0.896739 | 3.25394 | 0.658411 | 0.922233 | 8.45334 | 0.306667 | [
-1,
-1
] | [
8,
12
] | Cc1cccc(CS(N)(=O)=O)c1 | COc1ccc(C)cc1N[SH](=O)=O | COc1ccc(C)cc1 | Cc1cccc(C)c1 |
8.660003 | CCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)c2ccccc12 | O=S(=O)(NCc1ccccc1)c1cccc2ccccc12 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 1.846666 | 0.900953 | 4.02542 | 0.752901 | 0.726333 | 8.660003 | 0.3325 | [
-1,
-1
] | [
6,
10
] | Cc1ccc(CN[SH](=O)=O)cc1 | CCOc1ccc(S(N)(=O)=O)c2ccccc12 | CCOc1cccc2ccccc12 | Cc1ccc(C)cc1 |
10.137949 | O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1Br | O=C(NC(=S)Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | [O][=C][Branch2][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.849827 | 0.900049 | 4.8282 | 0.851225 | 0.494398 | 10.137949 | 0.517244 | [
5,
20
] | [
1,
11
] | NC(=S)Nc1ccccc1C(=O)Nc1ccccc1 | O=C(NC(=S)Nc1ccccc1)c1ccccc1Br | O=Cc1ccccc1Br | O=CNc1ccccc1 |
8.239987 | Cc1ccc(C)c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1 | O=C(Nc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | 2.66221 | 0.66794 | 4.94984 | 0.866123 | 0.6812 | 8.239987 | 0.279998 | [
9,
14
] | [
7,
14
] | O=Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 | Cc1ccc(C)c(NC(=O)c2ccc([NH-])cc2)c1 | Cc1ccc(C)c(N)c1 | O=[SH](=O)c1ccccc1 |
6.713768 | CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c(Cl)c1 | O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2)c1)N1CCCC1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2] | [O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | 2.905946 | 0.598301 | 4.1554 | 0.768821 | 0.568547 | 6.713768 | 0.089221 | [
8,
19
] | [
8,
12
] | COc1ccc(S([NH-])(=O)=O)cc1C(=O)N1CCCC1 | CCOC(=O)c1ccc([N-][SH](=O)=O)c(Cl)c1 | CCOC(=O)c1cccc(Cl)c1 | COc1ccccc1C(=O)N1CCCC1 |
9.93264 | O=C(CS(=O)(=O)c1cccc(C(F)(F)F)c1)NCCS(=O)(=O)c1ccc(Cl)cc1 | O=C(CS(=O)(=O)c1ccccc1)NCCS(=O)(=O)c1ccccc1 | [O][=C][Branch2][Ring1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.30013 | 0.771391 | 2.7226 | 0.593334 | 0.672115 | 9.93264 | 0.49158 | [
5,
18
] | [
5,
18
] | O=C(C[SH](=O)=O)NCCS(=O)(=O)c1ccc(Cl)cc1 | CCNC(=O)CS(=O)(=O)c1cccc(C(F)(F)F)c1 | FC(F)(F)c1ccccc1 | O=[SH](=O)c1ccc(Cl)cc1 |
6.278863 | C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1)C(=O)[O-] | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1 | [C][C@H1][Branch2][Ring2][N][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O-1] | [O][=C][N][C][=Branch1][C][=S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.20443 | 0.51302 | 2.3419 | 0.546706 | 0.414586 | 6.278863 | 0.034858 | [
2,
14
] | [
6,
14
] | C=C1C(=O)NC(=S)N(c2cccc(Cl)c2Cl)C1=O | C[C@H](Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)C(=O)[O-] | C[C@H](Oc1ccccc1)C(=O)[O-] | Clc1ccccc1Cl |
7.104712 | COC(=O)N1Cc2nnc(C)n2C2(CC[NH+](Cc3ccsc3)CC2)C1 | c1cc(C[NH+]2CCC3(CC2)CNCc2nncn23)cs1 | [C][O][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][Branch2][Ring1][C][C][C][NH1+1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1] | [C][=C][C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][C][=N][N][=C][N][Ring1][Branch1][Ring1][O][=C][S][Ring2][Ring1][Ring2] | 4.651539 | 0.09956 | 0.80422 | 0.358373 | 0.858517 | 7.104712 | 0.138089 | [
-1,
-1
] | [
3,
15
] | Cc1nnc2n1C1(CC[NH+](Cc3ccsc3)CC1)CNC2 | COC(=O)N1Cc2nnc(C)n2C2(CC[NH2+]CC2)C1 | COC=O | Cc1ccsc1 |
7.946434 | CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)O[C@H](C)C(=O)N3)CC1 | O=C1COc2cc(S(=O)(=O)N3CCNCC3)ccc2N1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] | [O][=C][C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | 2.781097 | 0.633972 | 0.2588 | 0.291571 | 0.822665 | 7.946434 | 0.243304 | [
-1,
-1
] | [
6,
9
] | C[C@H]1Oc2cc([SH](=O)=O)ccc2NC1=O | CC(=O)N1CCN([SH](=O)=O)CC1 | CC(=O)N1CCNCC1 | C[C@H]1Oc2ccccc2NC1=O |
10.416313 | Cc1ccc([C@@H]2CN(C(=O)Cc3cc4c(cc3Cl)OCCO4)C[C@@H]2[NH3+])o1 | O=C(Cc1ccc2c(c1)OCCO2)N1CC[C@H](c2ccco2)C1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][Ring1][NH3+1][O][Ring2][Ring1][=Branch2] | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#Branch2] | 3.778004 | 0.349142 | 1.79162 | 0.479309 | 0.883969 | 10.416313 | 0.552039 | [
4,
10
] | [
4,
7
] | [NH3+][C@@H]1CCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C1 | Cc1ccc([C@@H]2CNC[C@@H]2[NH3+])o1 | Cc1ccco1 | O=CCc1cc2c(cc1Cl)OCCO2 |
9.299345 | Cc1cc(N2CCCC2)c(F)cc1/C=N/c1cccc(C(=O)[O-])c1 | C(=N/c1ccccc1)\c1ccc(N2CCCC2)cc1 | [C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring1][N][/C][=N][/C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | [C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][\C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O] | 2.77955 | 0.634414 | 2.84842 | 0.608744 | 0.81235 | 9.299345 | 0.412418 | [
-1,
-1
] | [
3,
14
] | Cc1ccc(F)cc1/C=N/c1cccc(C(=O)[O-])c1 | Cc1cc(N2CCCC2)c(F)cc1C=N | C1CCNC1 | O=C([O-])c1ccccc1 |
9.752796 | Cc1nn(C)cc1C[N@H+]1CCC[C@@H](C(=O)c2ccc(C(C)(C)C)cc2)C1 | O=C(c1ccccc1)[C@@H]1CCC[N@H+](Cc2cn[nH]c2)C1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N@H1+1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][N] | 4.093449 | 0.259014 | 2.70382 | 0.591034 | 0.857729 | 9.752796 | 0.4691 | [
7,
14
] | [
7,
14
] | CC(C)(C)c1ccc(C(=O)[C@@H]2CCC[NH2+]C2)cc1 | Cc1nn(C)cc1C[N@H+]1CCC[C@@H](C=O)C1 | Cc1cn(C)nc1C | CC(C)(C)c1ccccc1 |
7.021688 | C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)C2CCC2)s1 | O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)C1CCC1 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][Ring1][N] | [O][=C][Branch2][Ring1][S][N][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring2][Ring1][C][C][C][C][C][Ring1][Ring2] | 2.758689 | 0.640375 | 3.3466 | 0.66976 | 0.627965 | 7.021688 | 0.127711 | [
9,
17
] | [
9,
17
] | O=CCSc1nnc(NC(=O)C2CCC2)s1 | C[C@H]1Cc2ccccc2N1C(=O)CSc1nncs1 | C[C@H]1Cc2ccccc2N1 | NC(=O)C1CCC1 |
7.238197 | CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(-n2cnnn2)cc1 | O=C(CNC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccccc1 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.155752 | 0.812642 | 2.6798 | 0.588092 | 0.704758 | 7.238197 | 0.154775 | [
5,
15
] | [
5,
15
] | CN(CC(N)=O)C(=O)c1ccc(-n2cnnn2)cc1 | CN(C=O)CC(=O)Nc1ccc(Cl)c(Cl)c1 | Clc1ccccc1Cl | c1ccc(-n2cnnn2)cc1 |
6.999084 | O=C1N/C(=C/c2cc(Br)c([O-])c(Br)c2)C(=O)N1c1ccc(Cl)cc1 | O=C1N/C(=C/c2ccccc2)C(=O)N1c1ccccc1 | [O][=C][N][/C][=Branch2][Ring1][Ring1][=C][/C][=C][C][Branch1][C][Br][=C][Branch1][C][O-1][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.834145 | 0.618816 | 4.0359 | 0.754185 | 0.53099 | 6.999084 | 0.124885 | [
3,
16
] | [
4,
16
] | C=C1NC(=O)N(c2ccc(Cl)cc2)C1=O | O=C1NC(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)N1 | [O-]c1c(Br)cccc1Br | Clc1ccccc1 |
11.46182 | Cc1cc([C@H]2[C@H](c3ccccn3)[NH+]=C3S[C@H](C)CN32)c(C)n1C1CC1 | c1ccc([C@@H]2[NH+]=C3SCCN3[C@H]2c2ccn(C3CC3)c2)nc1 | [C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1+1][=C][S][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][Ring1][#C][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | [C][=C][C][=C][Branch2][Ring1][O][C@@H1][NH1+1][=C][S][C][C][N][Ring1][Branch1][C@H1][Ring1][Branch2][C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][N][=C][Ring2][Ring1][=Branch1] | 4.684908 | 0.090026 | 2.50474 | 0.566651 | 0.920811 | 11.46182 | 0.682727 | [
3,
5
] | [
3,
5
] | C[C@@H]1CN2C[C@H](c3ccccn3)[NH+]=C2S1 | Cc1cc([C@H]2C[NH+]=C3S[C@H](C)CN32)c(C)n1C1CC1 | Cc1ccc(C)n1C1CC1 | c1ccncc1 |
8.773118 | C=C(C)CNC(=O)NCc1ncoc1C | c1cocn1 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C] | [C][=C][O][C][=N][Ring1][Branch1] | 2.970081 | 0.579977 | 1.35832 | 0.426239 | 0.735573 | 8.773118 | 0.34664 | [
-1,
-1
] | [
3,
8
] | Cc1ocnc1CNC(N)=O | C=C(C)CNC(=O)NC | C=C(C)C | Cc1cnco1 |
6.78302 | COc1ccc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1[N+](=O)[O-] | O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][Branch1][C][Br][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch2][N+1][=Branch1][C][=O][O-1] | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.621128 | 0.679678 | 4.6545 | 0.82995 | 0.332223 | 6.78302 | 0.097877 | [
-1,
-1
] | [
8,
25
] | COc1ccc(C(N)=O)cc1[N+](=O)[O-] | COc1ccc(C(=O)Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1 | COc1ccc(Br)c2c1-c1ncsc1C2 | O=[NH+][O-] |
8.461524 | Cc1ccccc1-c1cc(O)c2c(c1)CN(C(=O)c1ccccc1F)CCO2 | O=C(c1ccccc1)N1CCOc2ccc(-c3ccccc3)cc2C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][O][Ring1][P] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Ring1][P] | 2.233055 | 0.790556 | 4.54152 | 0.816112 | 0.713245 | 8.461524 | 0.307691 | [
6,
17
] | [
6,
15
] | ||||
9.186132 | C[C@@H]1C[NH+](C2CC[NH+](C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)C[C@H](C)O1 | C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+]2CCOCC2)CC1 | [C][C@@H1][C][NH1+1][Branch2][Ring1][#Branch1][C][C][C][NH1+1][Branch1][=N][C][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][=C][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch1] | [C][=C][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][C][NH1+1][C][C][C][Branch1][=Branch2][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N] | 7.014599 | 0 | -0.062 | 0.25228 | 0.699232 | 9.186132 | 0.398267 | [
3,
7
] | [
3,
8
] | C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCCCC1 | C[C@@H]1C[NH+](C2CC[NH+](C)CC2)C[C@H](C)O1 | C[C@@H]1C[NH2+]C[C@H](C)O1 | C1=C[C@H]2CC[C@@H]1C2 |
9.682823 | Cc1ccc(Nc2cc(C(=O)[O-])c3ccccc3n2)c(C)c1 | c1ccc(Nc2ccc3ccccc3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | [C][=C][C][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring1][P] | 2.337881 | 0.760605 | 2.95874 | 0.622256 | 0.805429 | 9.682823 | 0.460353 | [
-1,
-1
] | [
4,
8
] | Nc1cc(C(=O)[O-])c2ccccc2n1 | Cc1ccc(Nc2ccc3ccccc3n2)c(C)c1 | Cc1cccc(C)c1 | O=C[O-] |
9.171122 | CO[C@@H]1CCCN(C(=O)/C=C/c2cnn(C)c2)[C@H]1Cc1ccccc1 | O=C(/C=C/c1cn[nH]c1)N1CCCC[C@@H]1Cc1ccccc1 | [C][O][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][/C][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [O][=C][Branch1][#Branch2][/C][=C][/C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.248344 | 0.500473 | 2.682 | 0.588361 | 0.787057 | 9.171122 | 0.39639 | [
6,
17
] | [
6,
17
] | CO[C@@H]1CCCN[C@H]1Cc1ccccc1 | CO[C@@H]1CCCN(C(=O)/C=C/c2cnn(C)c2)C1 | Cn1cc(/C=C/C=O)cn1 | Cc1ccccc1 |
11.12353 | COCC[N@@H+]1CC[C@H](C(=O)Nc2nc(-c3ccc(C(C)C)cc3)cs2)C1 | O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CC[NH2+]C1 | [C][O][C][C][N@@H1+1][C][C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][S][Ring1][=C][C][Ring2][Ring1][=Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C@H1][C][C][NH2+1][C][Ring1][Branch1] | 3.943728 | 0.301792 | 2.4232 | 0.556664 | 0.782594 | 11.12353 | 0.640441 | [
7,
13
] | [
7,
13
] | CC(C)c1ccc(-c2csc(NC=O)n2)cc1 | COCC[N@@H+]1CC[C@H](C(=O)Nc2nccs2)C1 | COCC[NH+]1CCCC1 | CC(C)c1ccccc1 |
7.849813 | CC[C@@H](C)c1ccccc1NC(=O)C(Cl)(Cl)Cl | c1ccccc1 | [C][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.638896 | 0.674601 | 4.5088 | 0.812105 | 0.816593 | 7.849813 | 0.231227 | [
-1,
-1
] | [
3,
12
] | O=C(Nc1ccccc1)C(Cl)(Cl)Cl | CC[C@@H](C)c1ccccc1NC=O | CCCC | ClC(Cl)Cl |
10.100458 | Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3)cs2)cc1 | O=C(CSc1nc(CC(=O)Nc2ccccc2)cs1)Nc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][S][C][=C][Ring2][Ring1][O] | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.983472 | 0.861865 | 4.67194 | 0.832086 | 0.554305 | 10.100458 | 0.512557 | [
4,
16
] | [
5,
13
] | ||||
6.178302 | Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 | O=C1c2n[nH]c(-c3ccccc3)c2[C@@H](c2ccccc2)N1c1ccccc1 | [C][C][=C][C][=C][Branch2][Ring2][P][C][NH1][N][=C][C][=Ring1][Branch1][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][P] | [O][=C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.173941 | 0.521731 | 3.40662 | 0.677111 | 0.363763 | 6.178302 | 0.022288 | [
4,
20
] | [
10,
20
] | Cc1ccc(-c2[nH]nc3c2CN(c2ccc(C(=O)[O-])cc2)C3=O)cc1 | Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)NC3=O)cc1 | O=[N+]([O-])c1ccccc1 | O=C([O-])c1ccccc1 |
8.809395 | COC(=O)[C@H]1CC[NH2+][C@@H](C(=O)OC)C1 | C1CC[NH2+]CC1 | [C][O][C][=Branch1][C][=O][C@H1][C][C][NH2+1][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] | [C][C][C][NH2+1][C][C][Ring1][=Branch1] | 4.531176 | 0.13395 | -1.3256 | 0.097516 | 0.563495 | 8.809395 | 0.351174 | [
-1,
-1
] | [
3,
8
] | ||||
10.587632 | Cc1ccc(NC(=O)c2n[nH]cc2I)c(Br)c1 | O=C(Nc1ccccc1)c1cc[nH]n1 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][I][C][Branch1][C][Br][=C][Ring1][S] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | 2.695921 | 0.658308 | 3.33752 | 0.668648 | 0.752575 | 10.587632 | 0.573454 | [
-1,
-1
] | [
4,
7
] | NC(=O)c1n[nH]cc1I | Cc1ccc(NC=O)c(Br)c1 | Cc1cccc(Br)c1 | Ic1cn[nH]c1 |
10.601924 | CCc1ncncc1C(=O)Nc1ccc(OCC[NH+](C)C)c(Cl)c1 | O=C(Nc1ccccc1)c1cncnc1 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][O][C][C][NH1+1][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | 3.108714 | 0.540367 | 1.468 | 0.439672 | 0.793933 | 10.601924 | 0.575241 | [
9,
14
] | [
9,
14
] | C[NH+](C)CCOc1ccc(N)cc1Cl | CCc1ncncc1C(=O)Nc1cccc(Cl)c1 | CCc1ncncc1C=O | C[NH+](C)CCO |
8.49158 | O=C(c1ccccc1Cl)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1 | O=C(c1ccccc1)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 2.865888 | 0.609746 | 3.4366 | 0.680783 | 0.836859 | 8.49158 | 0.311448 | [
1,
16
] | [
8,
16
] | O=S1(=O)C=C[C@@H](Nc2ccc(F)cc2)C1 | O=C(Nc1ccc(F)cc1)c1ccccc1Cl | O=Cc1ccccc1Cl | O=S1(=O)C=CCC1 |
6.538127 | CC(=O)Nc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@@H]56)[C@@H]4C3=O)CC2)cc1 | O=C(Nc1ccccc1)C1CCC(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)CC1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@@H1][C@@H1][C][=C][C@@H1][Branch1][Branch2][C@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][Ring2] | 4.543397 | 0.130458 | 3.1954 | 0.651242 | 0.547371 | 6.538127 | 0.067266 | [
10,
14
] | [
7,
14
] | ||||
10.826715 | COC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccc(C)c(F)c1 | O=S(=O)(Nc1ccccc1)c1cc[nH]n1 | [C][O][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | 2.64532 | 0.672766 | 1.44462 | 0.436809 | 0.831848 | 10.826715 | 0.603339 | [
-1,
-1
] | [
8,
12
] | Cc1ccc(N[SH](=O)=O)cc1F | COC(=O)c1c[nH]nc1S(N)(=O)=O | COC(=O)c1cn[nH]c1 | Cc1ccccc1F |
6.308578 | COC[C@H](c1ccc(Br)cc1)S(C)(=O)=O | c1ccccc1 | [C][O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.810637 | 0.625532 | 2.1812 | 0.527024 | 0.854324 | 6.308578 | 0.038572 | [
-1,
-1
] | [
3,
10
] | COCCS(C)(=O)=O | COCCc1ccc(Br)cc1 | Brc1ccccc1 | C[SH](=O)=O |
10.068306 | CSc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)[C@@H]3CS(=O)(=O)C[C@H]32)c1 | O=C1N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 | [C][S][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | [O][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.409834 | 0.454333 | 2.88798 | 0.613589 | 0.568649 | 10.068306 | 0.508538 | [
6,
11
] | [
6,
10
] | N#Cc1cccc(CN2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 | CSc1cccc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)c1 | CSc1ccccc1 | Cc1cccc(C#N)c1 |
8.367964 | O=C(CN1CCOC1=O)N1CCC[N@H+](Cc2cc(O)nc(O)n2)CC1 | O=C(CN1CCOC1=O)N1CCC[N@H+](Cc2ccncn2)CC1 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][N@H1+1][Branch1][S][C][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][C][C][Ring1][S] | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | 4.449712 | 0.157225 | -2.0428 | 0.009674 | 0.570711 | 8.367964 | 0.295996 | [
8,
14
] | [
8,
13
] | Oc1cc(C[N@H+]2CCCNCC2)nc(O)n1 | O=C(CN1CCOC1=O)N1CCC[NH2+]CC1 | O=CCN1CCOC1=O | Cc1cc(O)nc(O)n1 |
9.060668 | COc1ccc(Cl)cc1N1C(=O)[C@H]2C[C@@H]1C[N@@H+]2C1CC[NH+](Cc2ccccc2)CC1 | O=C1[C@H]2C[C@H](C[N@@H+]2C2CC[NH+](Cc3ccccc3)CC2)N1c1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Ring1][Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | [O][=C][C@H1][C][C@H1][Branch2][Ring1][Branch2][C][N@@H1+1][Ring1][Branch1][C][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | 5.657445 | 0 | 0.9685 | 0.378494 | 0.745912 | 9.060668 | 0.382583 | [
8,
20
] | [
8,
16
] | O=C1N[C@@H]2C[C@H]1[N@@H+](C1CC[NH+](Cc3ccccc3)CC1)C2 | COc1ccc(Cl)cc1N1C(=O)[C@H]2C[C@@H]1C[NH2+]2 | COc1ccc(Cl)cc1 | c1ccc(C[NH+]2CCCCC2)cc1 |
7.475202 | O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)cc1 | O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1 | [O][=C][Branch2][Ring2][Branch2][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring2][Branch2][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.478151 | 0.720528 | 4.0693 | 0.758276 | 0.472083 | 7.475202 | 0.1844 | [
7,
26
] | [
3,
10
] | O=C(NCCc1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1 | O=C(COc1ccc(N2CCCC2=O)cc1)Nc1ccc(Cl)cc1 | O=C(CO)Nc1ccc(Cl)cc1 | O=CNCCc1ccccc1 |
7.425922 | COC(=O)c1nc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)sc1-c1ccc(Cl)cc1 | O=C(Nc1ncc(-c2ccccc2)s1)[C@@H](c1ccccc1)n1cnnn1 | [C][O][C][=Branch1][C][=O][C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][S][C][=Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | 3.003758 | 0.570355 | 3.4647 | 0.684225 | 0.443723 | 7.425922 | 0.17824 | [
6,
23
] | [
9,
23
] | COC(=O)c1nc(NC=O)sc1-c1ccc(Cl)cc1 | COC(=O)c1csc(NC(=O)[C@@H](c2ccccc2)n2cnnn2)n1 | c1ccc(Cn2cnnn2)cc1 | Clc1ccccc1 |
10.180622 | CN(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1 | O=C(COc1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][N] | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 2.843003 | 0.616285 | 2.2555 | 0.536124 | 0.450814 | 10.180622 | 0.522578 | [
6,
21
] | [
7,
10
] | O=C(COc1ccccc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 | CN(C)c1ccc(CN(C=O)[C@@H]2CCS(=O)(=O)C2)cc1 | Cc1ccc(N(C)C)cc1 | COc1ccccc1[N+](=O)[O-] |
10.604652 | C[N@H+]1CCO[C@@](C)(C(=O)N2CCN(c3ccccc3)CC2)C1 | O=C(C1C[NH2+]CCO1)N1CCN(c2ccccc2)CC1 | [C][N@H1+1][C][C][O][C@@][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring2][Ring1][Branch1] | [O][=C][Branch1][=Branch2][C][C][NH2+1][C][C][O][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | 3.902177 | 0.313664 | -0.3612 | 0.215634 | 0.810675 | 10.604652 | 0.575582 | [
6,
12
] | [
6,
12
] | O=CN1CCN(c2ccccc2)CC1 | C[N@H+]1CCO[C@@](C)(C(=O)N2CCNCC2)C1 | C[C@H]1C[N@@H+](C)CCO1 | c1ccccc1 |
9.125896 | O=C(NCCS(=O)(=O)N1CCCC1)c1cc(-c2ccncc2)n[nH]1 | O=C(NCCS(=O)(=O)N1CCCC1)c1cc(-c2ccncc2)n[nH]1 | [O][=C][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | [O][=C][Branch2][Ring1][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | 2.383046 | 0.747701 | 0.6271 | 0.33668 | 0.794995 | 9.125896 | 0.390737 | [
1,
15
] | [
3,
15
] | CNC(=O)c1cc(-c2ccncc2)n[nH]1 | O=C(NCCS(=O)(=O)N1CCCC1)c1ccn[nH]1 | CS(=O)(=O)N1CCCC1 | c1ccncc1 |
9.471056 | Nc1ncncc1-c1noc([C@H]2CCC[N@H+]2CC2CC2)n1 | c1ncc(-c2noc([C@H]3CCC[N@H+]3CC3CC3)n2)cn1 | [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][=C][C@H1][C][C][C][N@H1+1][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][=C] | [C][=N][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C@H1][C][C][C][N@H1+1][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][=C][C][=N][Ring2][Ring1][Ring2] | 4.669612 | 0.094397 | 0.2386 | 0.289097 | 0.836075 | 9.471056 | 0.433882 | [
-1,
-1
] | [
10,
15
] | C1CC[NH+](CC2CC2)C1 | Nc1ncncc1-c1noc([C@H]2CCC[NH2+]2)n1 | Nc1ncncc1-c1ncon1 | CC1CC1 |
8.424042 | CCn1nccc1CNC(=O)c1c(C)nn(C)c1C | O=C(NCc1ccn[nH]1)c1cn[nH]c1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=N][NH1][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1] | 2.409048 | 0.740272 | 1.18334 | 0.404807 | 0.898579 | 8.424042 | 0.303005 | [
-1,
-1
] | [
6,
10
] | CNC(=O)c1c(C)nn(C)c1C | CCn1nccc1CNC=O | CCn1cccn1 | Cc1cc(C)n(C)n1 |
6.487867 | CN(C)C(=O)N1CCc2ncnc(N(C)C)c2C[C@H](C(=O)NCC(C)(C)C)C1 | c1ncc2c(n1)CCNCCC2 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] | [C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][C][C][C][Ring1][=Branch2] | 3.307068 | 0.483695 | 1.4033 | 0.431748 | 0.843772 | 6.487867 | 0.060983 | [
-1,
-1
] | [
4,
18
] | CN(C)c1ncnc2c1C[C@H](C(=O)NCC(C)(C)C)CNCC2 | CN(C)C(=O)N1CCCc2c(ncnc2N(C)C)CC1 | CN(C)C=O | CC(C)(C)CNC=O |
10.995197 | CN(C)c1ncccc1NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 | O=C(Nc1cccnc1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][C][N@@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | 4.0116 | 0.2824 | 0.57 | 0.329686 | 0.83486 | 10.995197 | 0.6244 | [
8,
14
] | [
11,
14
] | c1ccc(C[NH+]2CCOCC2)cc1 | CN(C)c1ncccc1NC(=O)[C@H]1C[NH2+]CCO1 | CN(C)c1ncccc1NC=O | Cc1ccccc1 |
7.879592 | Nc1nccnc1C(=O)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 | O=C(c1cnccn1)N(Cc1ccccc1)C1CC1 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | 2.314308 | 0.767341 | 3.1704 | 0.64818 | 0.9301 | 7.879592 | 0.234949 | [
6,
10
] | [
6,
10
] | O=CN(Cc1ccc(Cl)c(Cl)c1)C1CC1 | CN(C(=O)c1nccnc1N)C1CC1 | Nc1cnccn1 | Clc1ccccc1Cl |
6.800195 | C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C | O=S(=O)(Nc1ccccc1)c1ccccc1 | [C][=C][C][N][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C] | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.373947 | 0.750301 | 3.46122 | 0.683799 | 0.288587 | 6.800195 | 0.100024 | [
3,
17
] | [
3,
17
] | C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C | C=CCN(c1ccccc1C(=O)OCC)[SH](=O)=O | CCOC(=O)c1ccccc1 | Cc1ccc([N+](=O)[O-])cc1 |
10.283679 | Cc1cccc(C(=O)N[C@H](C)C(=O)OCc2cccc(C#N)c2)c1 | O=C(CNC(=O)c1ccccc1)OCc1ccccc1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.394691 | 0.744374 | 2.7284 | 0.594044 | 0.858485 | 10.283679 | 0.53546 | [
7,
13
] | [
7,
12
] | C[C@@H](N)C(=O)OCc1cccc(C#N)c1 | Cc1cccc(C(=O)N[C@H](C)C=O)c1 | Cc1cccc(C=O)c1 | N#Cc1cccc(CO)c1 |
9.785531 | COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(Cl)cc2)cc1 | O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][N][/N+1][=Branch2][Ring1][C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@@H1][Ring1][P][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][P] | [O][=C][Branch2][Ring1][#C][N][C@@H1][C][=Branch1][C][=O][N][/N+1][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.516148 | 0.423958 | 3.3819 | 0.674084 | 0.491511 | 9.785531 | 0.473191 | [
5,
25
] | [
8,
13
] | ||||
11.248017 | OCC1(O)CC[NH+](C[C@H]2C[N@H+](Cc3ccccc3)CCCO2)CC1 | c1ccc(C[N@@H+]2CCCO[C@@H](C[NH+]3CCCCC3)C2)cc1 | [O][C][C][Branch1][C][O][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C@H1][C][N@H1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][N@@H1+1][C][C][C][O][C@@H1][Branch1][#Branch2][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | 5.2578 | 0 | -1.7375 | 0.047067 | 0.516545 | 11.248017 | 0.656002 | [
6,
10
] | [
6,
10
] | C[C@H]1C[N@H+](Cc2ccccc2)CCCO1 | OCC1(O)CC[NH+](C[C@H]2C[NH2+]CCCO2)CC1 | OCC1(O)CC[NH2+]CC1 | Cc1ccccc1 |
10.31048 | O=C(NC[C@H]1OCCc2cn(Cc3ccccc3)nc21)C(F)F | c1ccc(Cn2cc3c(n2)COCC3)cc1 | [O][=C][Branch2][Ring1][O][N][C][C@H1][O][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][Ring1][S][C][Branch1][C][F][F] | [C][=C][C][=C][Branch1][P][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | 3.24598 | 0.501149 | 1.9265 | 0.495829 | 0.915351 | 10.31048 | 0.53881 | [
2,
10
] | [
3,
10
] | c1ccc(Cn2cc3c(n2)COCC3)cc1 | O=C(NC[C@H]1OCCc2c[nH]nc21)C(F)F | CNC(=O)C(F)F | Cc1ccccc1 |